2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid

C17H13Cl2N3O3 — CID 69309783

IUPAC2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc(C(=O)O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H13Cl2N3O3/c1-8(15-21-13-5-3-10(18)7-14(13)22-15)20-16(23)9-2-4-11(17(24)25)12(19)6-9/h2-8H,1H3,(H,20,23)(H,21,22)(H,24,25)/t8-/m0/s1
InChIKeyFWYZLPPONSNDIQ-QMMMGPOBSA-N
MW378.22 g/mol
LogP4.06
Rot. Bonds4

About 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid

2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid (PubChem CID 69309783) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
PubChem CID69309783
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc(C(=O)O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C17H13Cl2N3O3/c1-8(15-21-13-5-3-10(18)7-14(13)22-15)20-16(23)9-2-4-11(17(24)25)12(19)6-9/h2-8H,1H3,(H,20,23)(H,21,22)(H,24,25)/t8-/m0/s1
InChIKeyFWYZLPPONSNDIQ-QMMMGPOBSA-N
XLogP4.06
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-N-ethylbenzene-1,4-dicarboxamide
CID 71096341
4-benzoyl-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzamide
CID 59655320
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(3,6-dimethylheptanoyl)benzamide
CID 67555896
2,4-dichloro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474183
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
CID 59655135
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
CID 11154693
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
CID 59655302
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
CID 59711671
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
CID 59655152
(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
CID 69315326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid (CID 69309783) is 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid is C[C@H](NC(=O)c1ccc(C(=O)O)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid?
The InChIKey is FWYZLPPONSNDIQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c1-8(15-21-13-5-3-10(18)7-14(13)22-15)20-16(23)9-2-4-11(17(24)25)12(19)6-9/h2-8H,1H3,(H,20,23)(H,21,22)(H,24,25)/t8-/m0/s1.
What are the key properties of 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid?
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid has a molecular weight of 378.22 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 69309783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).